ElutionModelFitter.h

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// Copyright (c) 2002-2023, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Hendrik Weisser $
// $Authors: Hendrik Weisser $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/KERNEL/FeatureMap.h>
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/FeatureFinderAlgorithmPickedHelperStructs.h>
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/TraceFitter.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI ElutionModelFitter :
    public DefaultParamHandler
  {
 
  public:
    ElutionModelFitter();
 
    ~ElutionModelFitter() override;
 
    void fitElutionModels(FeatureMap& features);
 
  protected:
    typedef FeatureFinderAlgorithmPickedHelperStructs::MassTrace MassTrace;
    typedef FeatureFinderAlgorithmPickedHelperStructs::MassTraces MassTraces;
 
    double calculateFitQuality_(const TraceFitter* fitter, 
                                const MassTraces& traces);
 
    void fitAndValidateModel_(TraceFitter* fitter, MassTraces& traces,
                              Feature& feature, double region_start,
                              double region_end, bool asymmetric,
                              double area_limit, double check_boundaries);
  };
}